CID 118053065

Tert-butyl 2-{2,4-dichloro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetate

Structural Information

Molecular Formula
C12H13Cl2N3O2
SMILES
CC(C)(C)OC(=O)CN1C=CC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(13)15-11(14)16-10(7)17/h4-5H,6H2,1-3H3
InChIKey
RBFZRZXDDYDFKL-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

301.03848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.045756 165.1
[M+Na]+ 324.027698 177.5
[M-H]- 300.031204 166.0
[M+NH4]+ 319.072303 181.1
[M+K]+ 340.001638 172.2
[M+H-H2O]+ 284.035740 158.2
[M+HCOO]- 346.036681 174.7
[M+CH3COO]- 360.052331 200.3
[M+Na-2H]- 322.013146 169.2
[M]+ 301.03793142 173.1
[M]- 301.03902858 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe